logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04517178

 MMsINC code: MMs03127361
Type: Ionized
Formula: C16H18N3O5S-
SMILES:   S(=O)(=O)(NC(CC(=O)N)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/p-1/t12-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=56.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -3.44492  SlogP: -0.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190471  Sterimol/B1: 2.66401  Sterimol/B2: 3.31571  Sterimol/B3: 5.7903
  Sterimol/B4: 6.0115  Sterimol/L: 14.7025 
 
 Surface and Volume Properties
  Accessible surface: 548.566  Positive charged surface: 311.755  Negative charged surface: 232.247  Volume: 319.375
  Hydrophobic surface: 339.6  Hydrophilic surface: 208.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03127360
PUBCHEM-ZINC04517178